smiles
stringlengths 13
37
| canonsmiles
stringlengths 12
39
| isSmilesEqual
bool 2
classes | generic_scaffold
stringlengths 12
31
| scaffold
stringlengths 0
37
| rdkit_WT
float64 146
259
| rdkit_MR
float64 29.7
65.2
| rdkit_LogP
float64 -3.99
5.42
| rdkit_HA
float64 0
7
| rdkit_HD
float64 0
5
| rdkit_NumAtoms
float64 10
35
| rdkit_TPSA
float64 0
158
|
|---|---|---|---|---|---|---|---|---|---|---|---|
ClC1=CN2CC3(CC3)N=C2NC1=O | O=C1NC2=NC3(CC3)CN2C=C1Cl | false | CC1CC2CC3(CC3)CC2CC1C | O=C1C=CN2CC3(CC3)N=C2N1 | 197.625 | 48.1847 | 0.4006 | 3 | 1 | 21 | 44.7 |
CC1ON2C(=S)N(N)CC22C(O)C12 | CC1ON2C(=S)N(N)CC23C(O)C13 | false | CC1CC23C(C)C2C(C)CC3C1C | S=C1NCC23CC2CON13 | 201.251 | 48.1052 | -1.1742 | 4 | 2 | 24 | 61.96 |
CC(C)N1CCN2C(CS2(=O)=O)C1 | CC(C)N1CCN2C(C1)CS2(=O)=O | false | CC(C)C1CCC2C(C1)CC2(C)C | O=S1(=O)CC2CNCCN21 | 204.295 | 50.9898 | -0.2756 | 3 | 0 | 29 | 40.62 |
CC1CC2C(CCOS2(=O)=O)C1N | CC1CC2C(CCOS2(=O)=O)C1N | true | CC1CC2C(CCCC2(C)C)C1C | O=S1(=O)OCCC2CCCC21 | 205.279 | 48.5232 | 0.0884 | 4 | 1 | 28 | 69.39 |
CC(O)CNC1=C(Cl)C=NC(=N)N1 | CC(O)CNc1[nH]c(=N)ncc1Cl | false | CC(C)CCC1CC(C)CCC1C | N=c1nccc[nH]1 | 202.645 | 49.6229 | 0.33527 | 4 | 4 | 24 | 84.79 |
COCC1=CC2CC(C1)N2C(N)=S | COCC1=CC2CC(C1)N2C(N)=S | true | CCCC1CC2CC(C1)C2C(C)C | C1=CC2CC(C1)N2 | 198.291 | 55.3934 | 0.6494 | 2 | 1 | 27 | 38.49 |
O=S1(=O)CC=COC=C2COC1O2 | O=S1(=O)CC=COC=C2COC1O2 | true | CC1(C)CCCCCC2CCC1C2 | O=S1(=O)CC=COC=C2COC1O2 | 204.203 | 42.9198 | 0.1169 | 5 | 0 | 21 | 61.83 |
CC(=C)C1ONS(=O)(=O)NN2CC12 | C=C(C)C1ONS(=O)(=O)NN2CC12 | false | CC(C)C1CCC(C)(C)CC2CC21 | O=S1(=O)NOCC2CN2N1 | 205.239 | 45.3722 | -1.1005 | 4 | 2 | 24 | 70.44 |
CCC1OC(CN)(C1C)S(O)(=O)=O | CCC1OC(CN)(S(=O)(=O)O)C1C | false | CCC1CC(CC)(C(C)(C)C)C1C | C1COC1 | 209.267 | 47.662 | -0.0259 | 4 | 2 | 28 | 89.62 |
OCCCNCCCS(=O)(=O)C#C | C#CS(=O)(=O)CCCNCCCO | false | CCCCCCCCC(C)(C)CC | 205.279 | 51.8093 | -0.646 | 4 | 2 | 28 | 66.4 |
|
CCC#CC(C)OC1=C(O)C=NS1 | CCC#CC(C)Oc1sncc1O | false | CCCCC(C)CC1CCCC1C | c1cnsc1 | 197.259 | 51.9358 | 2.0294 | 4 | 1 | 24 | 42.35 |
CC12CNNS(=O)(=O)C(=NO)C1O2 | CC12CNNS(=O)(=O)C(=NO)C1O2 | true | CCC1C2CC2(C)CCCC1(C)C | N=C1C2OC2CNNS1(=O)=O | 207.211 | 42.5577 | -1.6308 | 6 | 3 | 22 | 103.32 |
NC(=S)NCC=CCNN=CCO | NC(=S)NCC=CCNN=CCO | true | CCCCCCCCCCC(C)C | 202.283 | 57.5086 | -1.0565 | 4 | 4 | 27 | 82.67 |
|
CCC1C2=CSN=C2C(=O)C11CC1 | CCC1c2csnc2C(=O)C12CC2 | false | CCC1C2CCCC2C(C)C12CC2 | O=C1c2nscc2CC12CC2 | 193.271 | 51.1435 | 2.6132 | 3 | 0 | 24 | 29.96 |
CC1C(N)CC1(CN)OS(N)(=O)=O | CC1C(N)CC1(CN)OS(N)(=O)=O | true | CCC1(CC(C)(C)C)CC(C)C1C | C1CCC1 | 209.271 | 47.734 | -1.7289 | 5 | 3 | 28 | 121.43 |
COC=C(C)NC=NC1=CSC=C1 | COC=C(C)NC=Nc1ccsc1 | false | CCCC(C)CCCC1CCCC1 | c1ccsc1 | 196.275 | 56.3727 | 2.5052 | 3 | 1 | 25 | 33.62 |
NS(=O)(=O)OC12CC1OCC(=C)C2 | C=C1COC2CC2(OS(N)(=O)=O)C1 | false | CC1CCC2CC2(CC(C)(C)C)C1 | C=C1COC2CC2C1 | 205.235 | 45.0372 | -0.3059 | 4 | 1 | 24 | 78.62 |
CCC1=CC2CC(=O)S(=O)(=O)C2=C1 | CCC1=CC2CC(=O)S(=O)(=O)C2=C1 | true | CCC1CC2CC(C)C(C)(C)C2C1 | O=C1CC2C=CC=C2S1(=O)=O | 198.243 | 48.4908 | 1.1816 | 3 | 0 | 23 | 51.21 |
CN1CC(CN)=CC2CCN2C1=S | CN1CC(CN)=CC2CCN2C1=S | true | CCC1CC(C)C(C)C2CCC2C1 | S=C1NCC=CC2CCN12 | 197.307 | 57.4764 | 0.1761 | 2 | 1 | 28 | 32.5 |
CC1=C(C#C)C(Cl)=CN1C=CC=C | C#Cc1c(Cl)cn(C=CC=C)c1C | false | CCCCC1CC(C)C(CC)C1C | c1cc[nH]c1 | 191.661 | 57.641 | 3.08792 | 1 | 0 | 23 | 4.93 |
NC(=O)C(OCC1=NSN=C1)C#C | C#CC(OCc1cnsn1)C(N)=O | false | CCC(CCC1CCCC1)C(C)C | c1cnsn1 | 197.219 | 46.5134 | -0.4582 | 5 | 1 | 20 | 78.1 |
CC12CC(=C)C3(CN=C1N3)S2(=O)=O | C=C1CC2(C)C3=NCC1(N3)S2(=O)=O | false | CC1CC2(C)C3CCC1(C3)C2(C)C | C=C1CC2C3=NCC1(N3)S2(=O)=O | 198.247 | 49.2505 | -0.1686 | 4 | 1 | 23 | 58.53 |
CC(C)NN=C1CNS(=O)(=O)C1=O | CC(C)NN=C1CNS(=O)(=O)C1=O | true | CC(C)CCC1CCC(C)(C)C1C | N=C1CNS(=O)(=O)C1=O | 205.239 | 47.6362 | -1.2 | 5 | 2 | 24 | 87.63 |
CC=CCC1=C(C=C)C(NN)=NS1 | C=Cc1c(NN)nsc1CC=CC | false | CCCCC1CCC(CC)C1CC | c1cnsc1 | 195.291 | 58.5331 | 2.1903 | 4 | 2 | 26 | 50.94 |
NN=C1NC2=C(O1)C=CC(O)=C2Cl | NN=c1[nH]c2c(Cl)c(O)ccc2o1 | false | CCC1CC2CCC(C)C(C)C2C1 | N=c1[nH]c2ccccc2o1 | 199.597 | 46.9899 | 0.8943 | 4 | 3 | 19 | 87.54 |
O=S1(=O)NC2C3COC4C(N1)C4C23 | O=S1(=O)NC2C3COC4C(N1)C4C32 | false | CC1(C)CC2C3CCC4C(C1)C4C32 | O=S1(=O)NC2C3COC4C(N1)C4C32 | 202.235 | 42.9772 | -1.5642 | 3 | 2 | 23 | 67.43 |
NC=CS(=O)(=O)C1=C(N)C2CC2O1 | NC=CS(=O)(=O)C1=C(N)C2CC2O1 | true | CCCC(C)(C)C1CC2CC2C1C | C1=CC2CC2O1 | 202.235 | 46.4406 | -0.6224 | 5 | 2 | 23 | 95.41 |
CC(C=NNCC#N)C1=NC=CS1 | CC(C=NNCC#N)c1nccs1 | false | CCCCCCC(C)C1CCCC1 | c1cscn1 | 194.263 | 52.6367 | 1.34558 | 5 | 1 | 23 | 61.07 |
O=S1(=O)OC2C3OCC4C1CN4C23 | O=S1(=O)OC2C3OCC4C1CN4C32 | false | CC1(C)CC2C3CCC4C(CC41)C32 | O=S1(=O)OC2C3OCC4C1CN4C32 | 203.219 | 41.6028 | -1.4512 | 5 | 0 | 22 | 55.84 |
O=S1(=O)OC2CC3CC4C(O3)C1C24 | O=S1(=O)OC2CC3CC4C(O3)C1C24 | true | CC1(C)CC2CC3CC4C(C3)C1C24 | O=S1(=O)OC2CC3CC4C(O3)C1C24 | 202.231 | 42.4558 | -0.1092 | 4 | 0 | 23 | 52.6 |
NCCN1CC1C1=NC=C(S1)C=C | C=Cc1cnc(C2CN2CCN)s1 | false | CCCC1CC1C1CCC(CC)C1 | c1csc(C2CN2)n1 | 195.291 | 55.5734 | 1.1015 | 4 | 1 | 26 | 41.92 |
C=NN1C2C1(CNCS2(=O)=O)C=O | C=NN1C2C1(C=O)CNCS2(=O)=O | false | CCC1C2C(C)(C)CCCC12CC | O=S1(=O)CNCC2NC21 | 203.223 | 45.7605 | -1.8431 | 6 | 1 | 22 | 78.61 |
CNCCC(C#C)C1=CSC(=O)N1 | C#CC(CCNC)c1csc(=O)[nH]1 | false | CCCCC(CC)C1CCC(C)C1 | O=c1[nH]ccs1 | 196.275 | 55.0574 | 0.7627 | 3 | 2 | 25 | 44.89 |
CCC(CS(C)(=O)=O)C1CC(C)N1 | CCC(CS(C)(=O)=O)C1CC(C)N1 | true | CCC(CC(C)(C)C)C1CC(C)C1 | C1CNC1 | 205.323 | 54.4945 | 0.8076 | 3 | 1 | 32 | 46.17 |
NC1=C(CCCO)SC(=N)N1C=C | C=Cn1c(N)c(CCCO)sc1=N | false | CCCCC1CC(C)C(CC)C1C | N=c1[nH]ccs1 | 199.279 | 54.3699 | 0.63667 | 5 | 3 | 26 | 75.03 |
CCN1C(=S)NC23C=CCC12C3C | CCN1C(=S)NC23C=CCC12C3C | true | CCC1C(C)CC23CCCC12C3C | S=C1NC23C=CCC2(C3)N1 | 194.303 | 56.4967 | 1.2836 | 1 | 1 | 27 | 15.27 |
C=C1CS(=O)(=O)CNNC=C1C=N | C=C1CS(=O)(=O)CNNC=C1C=N | true | CCC1CCCCC(C)(C)CC1C | C=C1C=CNNCS(=O)(=O)C1 | 201.251 | 50.9319 | -0.44383 | 5 | 3 | 24 | 82.05 |
CC(=N)N1C2CNC=CS(=O)(=O)C12 | CC(=N)N1C2CNC=CS(=O)(=O)C21 | false | CC(C)C1C2CCCCC(C)(C)C21 | O=S1(=O)C=CNCC2NC21 | 201.251 | 48.8782 | -0.51693 | 4 | 2 | 24 | 73.03 |
OC1CC1C1=NC=CC(Cl)=C1C#C | C#Cc1c(Cl)ccnc1C1CC1O | false | CCC1C(C)CCCC1C1CC1C | c1ccc(C2CC2)nc1 | 193.633 | 50.5468 | 1.5645 | 2 | 1 | 21 | 33.12 |
CC1C(CCN)NC(=S)N(C)C1=N | CC1C(=N)N(C)C(=S)NC1CCN | false | CCCC1CC(C)C(C)C(C)C1C | N=C1CCNC(=S)N1 | 200.311 | 57.8468 | 0.13707 | 3 | 3 | 29 | 65.14 |
COC1C2C=CC3=CSC(C)=C3C12 | COC1C2C=Cc3csc(C)c3C21 | false | CCC1C2CCC3CCC(C)C3C12 | C1=CC2CC2c2cscc21 | 192.283 | 55.118 | 2.81172 | 2 | 0 | 25 | 9.23 |
CN(N)S(=O)(=O)CCOC=CC=C | C=CC=COCCS(=O)(=O)N(C)N | false | CCCCCCCC(C)(C)C(C)C | 206.267 | 51.0262 | -0.162 | 4 | 1 | 27 | 72.63 |
|
O=CN=CN1CC2NC(=S)NC2C1 | O=CN=CN1CC2NC(=S)NC2C1 | true | CCCCC1CC2CC(C)CC2C1 | S=C1NC2CNCC2N1 | 198.251 | 52.5744 | -1.2984 | 2 | 2 | 23 | 56.73 |
CCNC1(C)CNS(=O)(=O)C2CC12 | CCNC1(C)CNS(=O)(=O)C2CC21 | false | CCCC1(C)CCC(C)(C)C2CC21 | O=S1(=O)NCCC2CC21 | 204.295 | 50.8992 | -0.3239 | 3 | 2 | 29 | 58.2 |
CCC1=NSC(OC2=CSN=C2)=N1 | CCc1nsc(Oc2cnsc2)n1 | false | CCC1CCC(CC2CCCC2)C1 | c1nsc(Oc2cnsc2)n1 | 213.287 | 51.475 | 2.3493 | 6 | 0 | 20 | 47.9 |
CC1NC1(C=O)S(=O)(=O)C(=C)C=C | C=CC(=C)S(=O)(=O)C1(C=O)NC1C | false | CCC(C)C(C)(C)C1(CC)CC1C | C1CN1 | 201.247 | 49.6495 | -0.0122 | 4 | 1 | 24 | 73.15 |
NC1COC(=O)NC11CNS1(=O)=O | NC1COC(=O)NC12CNS2(=O)=O | false | CC1CCC(C)C2(CCC2(C)C)C1 | O=C1NC2(CCO1)CNS2(=O)=O | 207.211 | 42.1126 | -2.3172 | 5 | 3 | 22 | 110.52 |
OC=C1CCC2=C(C(=O)SN2)C1=C | C=C1C(=CO)CCc2[nH]sc(=O)c21 | false | CCC1CCC2CCC(C)C2C1C | C=C1CCc2[nH]sc(=O)c2C1=C | 195.243 | 53.0065 | 1.8377 | 3 | 2 | 22 | 53.09 |
CCN1N=C2NC(C)C2=C(Cl)C1=N | CCn1nc2c(c(Cl)c1=N)C(C)N2 | false | CCC1CC2CC(C)C2C(C)C1C | N=c1cc2c(n[nH]1)NC2 | 198.657 | 50.8034 | 1.52237 | 4 | 2 | 24 | 53.7 |
COC1=C2COC=CCN2C(=O)S1 | COc1sc(=O)n2c1COC=CC2 | false | CCC1CC(C)C2CCCCCC12 | O=c1scc2n1CC=COC2 | 199.231 | 49.06 | 0.9623 | 5 | 0 | 22 | 40.46 |
CC(CC=C)C(=O)C1=CSC(N)=N1 | C=CCC(C)C(=O)c1csc(N)n1 | false | CCCC(C)C(C)C1CCC(C)C1 | c1cscn1 | 196.275 | 54.8349 | 2.1202 | 4 | 1 | 25 | 55.98 |
CC(N)C1=C(CCOS1(=O)=O)C#C | C#CC1=C(C(C)N)S(=O)(=O)OCC1 | false | CCC1CCCC(C)(C)C1C(C)C | O=S1(=O)C=CCCO1 | 201.247 | 48.9972 | -0.029 | 4 | 1 | 24 | 69.39 |
NC(=O)NC(=C)C1=CSC(=N1)C#C | C#Cc1nc(C(=C)NC(N)=O)cs1 | false | CCC1CCC(C(C)CC(C)C)C1 | c1cscn1 | 193.231 | 51.8021 | 0.7634 | 3 | 2 | 20 | 68.01 |
OCCS(=O)(=O)NC1=CC(=C)OC1 | C=C1C=C(NS(=O)(=O)CCO)CO1 | false | CCCC(C)(C)CC1CCC(C)C1 | C=C1C=CCO1 | 205.235 | 47.1833 | -0.6741 | 4 | 2 | 24 | 75.63 |
COS(=O)(=O)NOCCC(C)(C)C | COS(=O)(=O)NOCCC(C)(C)C | true | CCC(C)(C)CCCCC(C)(C)C | 211.283 | 49.0885 | 0.835 | 4 | 1 | 30 | 64.63 |
|
OCCCC1CN1C(=S)NOC=O | O=CONC(=S)N1CC1CCCO | false | CCCCC(C)C1CC1CCCC | C1CN1 | 204.251 | 49.6965 | -0.5944 | 4 | 2 | 25 | 61.57 |
NC=NC1=NC2=C(C(N)=CS2)C1=O | NC=NC1=Nc2scc(N)c2C1=O | false | CCCC1CC2CCC(C)C2C1C | O=C1C=Nc2sccc21 | 194.219 | 52.8363 | 0.5436 | 5 | 2 | 19 | 93.83 |
CC(=O)C1=NSC=C1N=C(N)CO | CC(=O)c1nscc1N=C(N)CO | false | CCC(C)CC1CCCC1C(C)C | c1cnsc1 | 199.235 | 50.4867 | 0.3267 | 5 | 2 | 22 | 88.57 |
CC1N2C=C(Cl)C=C2C1(O)C=NN | CC1n2cc(Cl)cc2C1(O)C=NN | false | CCCC1(C)C(C)C2CC(C)CC21 | c1cc2n(c1)CC2 | 199.641 | 50.7292 | 0.8482 | 4 | 2 | 23 | 63.54 |
ClC1=C(CC#C)C(=O)C=NOC1=O | C#CCc1c(Cl)c(=O)oncc1=O | false | CCCC1C(C)CCCC(C)C1C | O=c1ccc(=O)onc1 | 197.577 | 46.59 | 0.2241 | 4 | 0 | 17 | 60.17 |
CC=CC=C(C#CC)C1=NN=CS1 | CC#CC(=CC=CC)c1nncs1 | false | CCCCC(CCC)C1CCCC1 | c1nncs1 | 190.271 | 56.15 | 2.5209 | 3 | 0 | 23 | 25.78 |
COC1=NC(OC2=NC=CS2)=CS1 | COc1nc(Oc2nccs2)cs1 | false | CCC1CCC(CC2CCCC2)C1 | c1csc(Oc2cscn2)n1 | 214.271 | 50.854 | 2.4005 | 6 | 0 | 19 | 44.24 |
OC1CC2=C(OC1C1CC1)C=CS2 | OC1Cc2sccc2OC1C1CC1 | false | CC1CC2CCCC2CC1C1CC1 | c1cc2c(s1)CCC(C1CC1)O2 | 196.271 | 51.1698 | 1.8225 | 3 | 1 | 25 | 29.46 |
CC=C(C#N)C1=C(Cl)C=CN=C1N | CC=C(C#N)c1c(Cl)ccnc1N | false | CCC(CC)C1C(C)CCCC1C | c1ccncc1 | 193.637 | 52.9234 | 2.24408 | 3 | 1 | 21 | 62.7 |
CC1=C2C=COCC=C2S(=O)(=O)N1 | CC1=C2C=COCC=C2S(=O)(=O)N1 | true | CC1CC(C)(C)C2CCCCCC12 | O=S1(=O)NC=C2C=COCC=C21 | 199.231 | 47.9305 | 0.6212 | 3 | 1 | 22 | 55.4 |
CC1C(CC=O)S(=O)(=O)C1(C)C#C | C#CC1(C)C(C)C(CC=O)S1(=O)=O | false | CCCC1C(C)C(C)(CC)C1(C)C | O=S1(=O)CCC1 | 200.259 | 49.7908 | 0.4004 | 3 | 0 | 25 | 51.21 |
ON=C1NC(C=O)C2=C(Cl)C=CN12 | O=CC1NC(=NO)n2ccc(Cl)c21 | false | CCC1CC(CC)C2C(C)CCC12 | N=C1NCc2cccn21 | 199.597 | 46.0022 | 0.578 | 4 | 2 | 19 | 66.62 |
CC=CCC(CO)CS(=O)(=O)C=C | C=CS(=O)(=O)CC(CO)CC=CC | false | CCCCC(CC)CC(C)(C)CC | 204.291 | 53.9906 | 1.1194 | 3 | 1 | 29 | 54.37 |
|
CCC(O)CN(C(C)C#C)C(N)=S | C#CC(C)N(CC(O)CC)C(N)=S | false | CCC(C)CC(C(C)C)C(C)CC | 200.307 | 58.0842 | 0.3246 | 2 | 2 | 29 | 49.49 |
|
CC12CC(=O)CC(C)(C1)NC(=S)N2 | CC12CC(=O)CC(C)(C1)NC(=S)N2 | true | CC1CC2(C)CC(C)CC(C)(C1)C2 | O=C1CC2CC(C1)NC(=S)N2 | 198.291 | 54.5374 | 0.7345 | 2 | 2 | 27 | 41.13 |
CC(CNC(N)=S)C(C)S(O)(=O)=O | CC(CNC(N)=S)C(C)S(=O)(=O)O | false | CC(C)CCC(C)C(C)C(C)(C)C | 226.323 | 54.9627 | -0.268 | 3 | 3 | 27 | 92.42 |
|
CCC1(C)N(CS1(=O)=O)C(=S)NC | CCC1(C)N(C(=S)NC)CS1(=O)=O | false | CCC(C)C1CC(C)(C)C1(C)CC | O=S1(=O)CNC1 | 222.335 | 55.9795 | 0.3048 | 3 | 1 | 27 | 49.41 |
C1NCC(CON=C1)C1=CN=CS1 | C1=NOCC(c2cncs2)CNC1 | false | C1CCCC(C2CCCC2)CCC1 | C1=NOCC(c2cncs2)CNC1 | 197.263 | 52.1687 | 0.8323 | 5 | 1 | 24 | 46.51 |
CCC1CCC2=NSN=C2C=NO1 | CCC1CCc2nsnc2C=NO1 | false | CCC1CCCC2CCCC2CC1 | C1=NOCCCc2nsnc21 | 197.263 | 50.988 | 1.6134 | 5 | 0 | 24 | 47.37 |
OC(C=O)C1=CNC2=C1SC(=N)N2 | N=c1[nH]c2[nH]cc(C(O)C=O)c2s1 | false | CCC(C)C1CCC2CC(C)CC21 | N=c1[nH]c2[nH]ccc2s1 | 197.219 | 47.4049 | 0.26927 | 4 | 4 | 20 | 92.73 |
CC1=CC(=CS1)C1=CC(=CN1)N=N | Cc1cc(-c2cc(N=N)c[nH]2)cs1 | false | CCC1CCC(C2CCC(C)C2)C1 | c1c[nH]c(-c2ccsc2)c1 | 191.259 | 53.6504 | 3.71409 | 3 | 2 | 22 | 52 |
CN=CNC1CN(C)S(=O)(=O)C1O | CN=CNC1CN(C)S(=O)(=O)C1O | true | CCCCC1CC(C)C(C)(C)C1C | O=S1(=O)CCCN1 | 207.255 | 48.8963 | -1.8037 | 4 | 2 | 26 | 82 |
CN(NCC=C)C(=S)NCC(N)=O | C=CCNN(C)C(=S)NCC(N)=O | false | CCCCC(C)C(C)CCC(C)C | 202.283 | 55.7578 | -1.0314 | 3 | 3 | 27 | 70.39 |
|
NCC(=C)N1N=C(CNC1=S)C#C | C#CC1=NN(C(=C)CN)C(=S)NC1 | false | CCC1CCC(C)C(C(C)CC)C1 | S=C1NCC=NN1 | 194.263 | 56.9021 | -0.3619 | 3 | 2 | 23 | 53.65 |
CC1CC(O)S(=O)(=O)CN2CC1C2 | CC1CC(O)S(=O)(=O)CN2CC1C2 | true | CC1CC(C)C(C)(C)CC2CC1C2 | O=S1(=O)CCCC2CN(C2)C1 | 205.279 | 48.6376 | -0.3513 | 4 | 1 | 28 | 57.61 |
OCC1(O)CN2C1=NC1=C2SC=N1 | OCC1(O)Cn2c1nc1ncsc12 | false | CCC1(C)CC2C3CCCC3CC21 | c1nc2nc3n(c2s1)CC3 | 197.219 | 46.3876 | -0.3137 | 6 | 2 | 20 | 71.17 |
CCC12CC1N=CN(O2)S(C)(=O)=O | CCC12CC1N=CN(S(C)(=O)=O)O2 | false | CCC12CC(C(C)(C)C)CCC1C2 | C1=NC2CC2ON1 | 204.251 | 47.6868 | 0.1426 | 4 | 0 | 25 | 58.97 |
NC1CC2CC1(CO2)NS(N)(=O)=O | NC1CC2CC1(NS(N)(=O)=O)CO2 | false | CC1CC2CCC1(CC(C)(C)C)C2 | C1CC2CC1CO2 | 207.255 | 45.9233 | -1.9618 | 4 | 3 | 26 | 107.44 |
CON=C(NC1=NSC=C1)C=CN | CON=C(C=CN)Nc1ccsn1 | false | CCCC(CCC)CC1CCCC1 | c1cnsc1 | 198.251 | 53.5081 | 0.9873 | 5 | 2 | 23 | 72.53 |
NNC(=O)C1=CC(=N)N(CC=C)S1 | C=CCn1sc(C(=O)NN)cc1=N | false | CCCC1CC(C(C)CC)CC1C | N=c1ccs[nH]1 | 198.251 | 50.0143 | -0.18143 | 5 | 3 | 23 | 83.9 |
CC12CC(OS1(=O)=O)C(=O)C=CO2 | CC12CC(OS1(=O)=O)C(=O)C=CO2 | true | CC1CCCC2(C)CC1CC2(C)C | O=C1C=COC2CC1OS2(=O)=O | 204.203 | 42.0468 | -0.0657 | 5 | 0 | 21 | 69.67 |
COC(C)=C1COC=C1NC(N)=S | COC(C)=C1COC=C1NC(N)=S | true | CCC(C)C1CCCC1CC(C)C | C=C1C=COC1 | 200.263 | 53.6651 | 0.6116 | 3 | 2 | 25 | 56.51 |
CCC12C3CCC1C3CN2C(N)=S | CCC12C3CCC1C3CN2C(N)=S | true | CCC12C(C(C)C)CC3C1CCC32 | C1NC2C3CCC2C13 | 196.319 | 56.2174 | 1.3504 | 1 | 1 | 29 | 29.26 |
CCOC(=CC1CO1)S(=O)(=O)C=C | C=CS(=O)(=O)C(=CC1CO1)OCC | false | CCCC(CC1CC1)C(C)(C)CC | C1CO1 | 204.247 | 48.5658 | 0.8214 | 4 | 0 | 25 | 55.9 |
CCC12C(O)C1N(C=N)C(=S)N2N | CCC12C(O)C1N(C=N)C(=S)N2N | true | CCC1C(C)C(C)C2(CC)C(C)C12 | S=C1NC2CC2N1 | 200.267 | 52.0639 | -0.73843 | 4 | 3 | 25 | 76.58 |
NCC1=C2NC=C(C3CO3)C2=CS1 | NCc1scc2c(C3CO3)c[nH]c12 | false | CCC1CCC2C1CCC2C1CC1 | c1[nH]c2cscc2c1C1CO1 | 194.259 | 52.7601 | 1.7594 | 3 | 2 | 23 | 54.34 |
CC1N(C)C2(CC2O)C(O)S1(=O)=O | CC1N(C)C2(CC2O)C(O)S1(=O)=O | true | CC1C(C)C2(CC2C)C(C)C1(C)C | O=S1(=O)CNC2(CC2)C1 | 207.251 | 45.5064 | -1.4856 | 5 | 2 | 26 | 77.84 |
NC1CC(=C)OC1C1=C(O)C=NS1 | C=C1CC(N)C(c2sncc2O)O1 | false | CC1CC(C)C(C2CCCC2C)C1 | C=C1CCC(c2ccns2)O1 | 198.247 | 49.3372 | 1.1511 | 5 | 2 | 23 | 68.37 |
C=CC(CC=O)=NN=C1SNN=C1 | C=CC(CC=O)=NN=c1cn[nH]s1 | false | CCCC(CC)CCC1CCCC1 | N=c1cn[nH]s1 | 196.235 | 50.3407 | 0.5029 | 5 | 1 | 21 | 70.47 |
CCOC=CC#CC1=CSC=C1N | CCOC=CC#Cc1cscc1N | false | CCCCCCCC1CCCC1C | c1ccsc1 | 193.271 | 56.3754 | 2.232 | 3 | 1 | 24 | 35.25 |
CC(=O)N1C(=O)C(Cl)=CC(C)=C1N | CC(=O)n1c(N)c(C)cc(Cl)c1=O | false | CC(C)C1C(C)C(C)CC(C)C1C | O=c1cccc[nH]1 | 200.625 | 51.1619 | 1.05242 | 4 | 1 | 22 | 65.09 |
CNS(=O)(=O)C(C#N)C1CCC1C | CNS(=O)(=O)C(C#N)C1CCC1C | true | CCC(C1CCC1C)C(C)(C)CC | C1CCC1 | 202.279 | 49.2685 | 0.47388 | 3 | 1 | 27 | 69.96 |
CCC1=NN(C=CCNC)C(=O)S1 | CCc1nn(C=CCNC)c(=O)s1 | false | CCCCCC1CC(CC)CC1C | O=c1[nH]ncs1 | 199.279 | 55.0087 | 0.5573 | 5 | 1 | 26 | 46.92 |
CC1=CC(=CN1)N=C1NC=C(N)S1 | Cc1cc(N=c2[nH]cc(N)s2)c[nH]1 | false | CC1CCC(CC2CCC(C)C2)C1 | c1cc(N=c2[nH]ccs2)c[nH]1 | 194.263 | 53.8348 | 1.52732 | 3 | 3 | 23 | 69.96 |
C=CC1OCC2=C1N1N=CSC1=C2 | C=CC1OCc2cc3scnn3c21 | false | CCC1CCC2CC3CCCC3C12 | c1nn2c3c(cc2s1)COC3 | 192.243 | 50.796 | 2.1531 | 4 | 0 | 21 | 26.53 |
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